• Formula : SrB4O7
  • Space Group : Pmn2_1 (31)
    Centrosymmetric : False
    Dimensionality : 3D
  • Structure parameters
    a = 10.711
    b = 4.427
    c = 4.235
    α = 90.0
    β = 90.0
    γ = 90.0
  • Number of atoms per primitive cell = 24
    Total number of electrons per primitive cell = 128
  • Band gap = 4.9996 eV
    Direct Gap = 5.180 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    The Crystal Structure of Strontium Diborate, Sr O (B2 O3)2,
    Acta Chemica Scandinavica (1-27,1973-42,1988) 18, 2055 (1964)

Band structure with spin-orbit coupling